1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane

C21H26N4O — CID 167757747

IUPAC1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane
SMILESCC(Oc1ccc2ccccc2c1)c1nnc(N2CCCCCC2)n1C
InChIInChI=1S/C21H26N4O/c1-16(26-19-12-11-17-9-5-6-10-18(17)15-19)20-22-23-21(24(20)2)25-13-7-3-4-8-14-25/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3
InChIKeyPPWJUHZPUGFEPT-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane

1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane (PubChem CID 167757747) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane.

Molecular Properties

Compound Name1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane
PubChem CID167757747
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane
SMILESCC(Oc1ccc2ccccc2c1)c1nnc(N2CCCCCC2)n1C
InChIInChI=1S/C21H26N4O/c1-16(26-19-12-11-17-9-5-6-10-18(17)15-19)20-22-23-21(24(20)2)25-13-7-3-4-8-14-25/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3
InChIKeyPPWJUHZPUGFEPT-UHFFFAOYSA-N
XLogP4.49
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane?
The IUPAC name of 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane (CID 167757747) is 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane.
What is the SMILES notation for 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane?
The canonical SMILES for 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane is CC(Oc1ccc2ccccc2c1)c1nnc(N2CCCCCC2)n1C.
What is the InChIKey of 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane?
The InChIKey is PPWJUHZPUGFEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16(26-19-12-11-17-9-5-6-10-18(17)15-19)20-22-23-21(24(20)2)25-13-7-3-4-8-14-25/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane?
1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane has a molecular weight of 350.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(1-naphthalen-2-yloxyethyl)-1,2,4-triazol-3-yl]azepane is sourced from PubChem (CID 167757747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).